GENERAL INFO

Title: 000230329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1253.57120589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4122 1.0621 2.2583 4.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6082 -115.3244 -156.0823 16.1985 -12.1743 2.6511

JOB |

Energies

Energy Value Units
SCF Done: -1253.57127498 Eh
Zero-point correction 0.290721 Eh
Thermal correction to Energy 0.313523 Eh
Thermal correction to Enthalpy 0.314467 Eh
Thermal correction to Gibbs Free Energy 0.234997 Eh
Sum of electronic and zero-point Energies -1253.280554 Eh
Sum of electronic and thermal Energies -1253.257752 Eh
Sum of electronic and thermal Enthalpies -1253.256808 Eh
Sum of electronic and thermal Free Energies -1253.336278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3353 -1.4107 2.1798 4.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8935 -112.4303 -155.0513 10.4464 11.8653 -1.7012

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